Information card for entry 7225234

Structure parameters

• Formula: C38 H32 N2 O
• Calculated formula: C38 H32 N2 O
• SMILES: O=C(c1c(n(cc1C)c1nc(cc(c1C)c1ccc(cc1)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Base-Mediated Regiospecific Cascade Synthesis of N-(2-Pyridyl)pyrroles from N-Propargylic β-Enaminones
• Authors of publication: Shen, Jinhai; Yang, Xifa; Wang, Fuyuan; Wang, Yue; Cheng, Guolin; Cui, Xiuling
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.3484 ± 0.0004 Å
• b: 10.5999 ± 0.0004 Å
• c: 27.2911 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993.62 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No